Basic information
- CAS
173693-50-0- Standard SMILES
COC(=O)C[C@H]1C(C)(C)C2O[C@@]34C[C@H]2C(=O)C1(C)[C@H]3CC[C@@]1(C)[C@H](c2ccoc2)OC(=O)C[C@]14O- InChIKey
OQQDWKJSAQRSAX-HUQJEXLBSA-N- Molecular formula
- C27H34O8
- Average molar mass
- 486.6 g/mol
- Monoisotopic mass
- 486.22536804
Overview
from the fruit of a Chinese mangrove Xylocarpus granatum; structure in first source
Names & identifiers
- Preferred name
- Xyloccensin K
- IUPAC
- methyl 2-[(2R,5S,6S,10S,11S,13R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetate
- English name
- Xyloccensin K
- Molecular formula
- C27H34O8
- Molecular weight
- 486.56
Names & synonyms
Xyloccensin K173693-50-0DTXSID90420071Methyl 2-[(2R,5S,6S,10S,11S,13R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo[11.3.1.111,14.02,11.05,10]octadecan-16-yl]acetatemethyl 2-((2R,5S,6S,10S,11S,13R,16S)-6-(furan-3-yl)-10-hydroxy-1,5,15,15-tetramethyl-8,17-dioxo-7,18-dioxapentacyclo(11.3.1.111,14.02,11.05,10)octadecan-16-yl)acetateRefChem:195512DTXCID60370918NSC688729Methyl [(4S,4aS,6aR,8S,11R,12aS,12bS)-4-(furan-3-yl)-12b-hydroxy-4a,7,9,9-tetramethyl-2,14-dioxododecahydro-2H,4H-10,12a-epoxy-7,11-methanocycloocta[3,4]benzo[1,2-c]pyran-8-yl]acetate4H-10,12a-Epoxy-7,11-methano-2H-cycloocta[f][2]benzopyran-8-acetic acid, 4-(3-furanyl)dodecahydro-12b-hydroxy-4a,7,9,9-tetramethyl-2,14-dioxo-, methyl ester, (4S,4aS,6aR,7S,8S,10R,11S,12aS,12bS)-
Database identifiers
- CAS
173693-50-0- PubChem CID
- 5459293
- DTXSID
DTXSID90420071
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 4
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 992
Physicochemical properties
- Boiling point
- 629.1 · 629.1±55.0 °C(Predicted)
- Density
- 1.33 · 1.33±0.1 g/cm3(Predicted)
- pka
- 12.99 · 12.99±0.70(Predicted)
Chemistry & industry
Suppliers1 total
上海佰世凯生物科技有限公司021-20908456 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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